Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.84 L 0.1 C 0.02 R 0.01 C Shift Assignments>> CA :: 45.264 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.901 HA3 :: 3.901 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.57 C 0.29 R 0.09 G 0.01 C Shift Assignments>> CA :: 53.583 CB :: 33.120 CG :: 24.794 CD :: 29.527 CE :: 42.317 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> HA :: 4.422 HB2 :: 1.508 HB3 :: 1.287 HG2 :: 1.302 HG3 :: 1.181 HD2 :: 1.525 HD3 :: 1.466 HE2 :: 2.931 HE3 :: 2.931 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.P9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.23 C Shift Assignments>> C :: 176.392 CA :: 63.495 CB :: 32.212 CG :: 26.644 CD :: 50.432 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.121 HB2 :: 1.980 HB3 :: 1.189 HG2 :: 1.786 HG3 :: 1.449 HD2 :: 3.550 HD3 :: 3.470 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.Y10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.53 C 0.45 C Shift Assignments>> C :: 173.957 CA :: 57.623 CB :: 36.849 CD1 :: 133.194 CD2 :: 133.194 CE1 :: 118.432 CE2 :: 118.432 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.801 HA :: 4.607 HB2 :: 2.945 HB3 :: 2.945 HD1 :: 7.044 HD2 :: 7.044 HE1 :: 6.874 HE2 :: 6.874 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 119.413 Ave N Shift Values>> N :: 120.52(4.2) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.53 C 0.36 R 0.07 G 0.01 C Shift Assignments>> C :: 175.723 CA :: 54.852 CB :: 34.567 CG :: 24.606 CD :: 28.900 CE :: 42.303 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.208 HA :: 4.679 HB2 :: 1.920 HB3 :: 1.646 HG2 :: 1.426 HG3 :: 1.361 HD2 :: 1.719 HD3 :: 1.577 HE2 :: 2.957 HE3 :: 2.957 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.483 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 R 0.18 E 0.18 H 0.17 Q 0.12 K 0.09 V 0.02 I 0.01 C Shift Assignments>> C :: 174.837 CA :: 57.638 CB :: 30.718 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.923 HA :: 4.675 HB2 :: 3.500 HB3 :: 2.779 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 129.300 Ave N Shift Values>> N :: 120.17(4.64) 1.P13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 177.663 CA :: 63.898 CB :: 32.530 CG :: 27.256 CD :: 51.482 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.647 HB2 :: 2.419 HB3 :: 2.048 HG2 :: 2.181 HG3 :: 2.062 HD2 :: 4.427 HD3 :: 4.073 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.Q14 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.33 Q 0.29 E 0.24 K 0.11 C Shift Assignments>> C :: 174.858 CA :: 56.137 CB :: 30.751 CG :: 34.674 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.628 HA :: 4.434 HB2 :: 1.643 HB3 :: 0.913(S) HG2 :: 2.019 HG3 :: 1.886 HE21 :: 7.289 HE22 :: 6.793 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.831 NE2 :: 110.760 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 E 0.18 R 0.14 H 0.14 Q 0.13 K 0.11 I 0.05 V 0.02 C Shift Assignments>> C :: 173.170 CA :: 58.656 CB :: 29.849 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.959 HA :: 5.009 HB2 :: 3.437 HB3 :: 3.213 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.940 Ave N Shift Values>> N :: 120.17(4.64) 1.S16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.257 CA :: 59.587 CB :: 63.824 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.028 HA :: 4.400 HB2 :: 4.098 HB3 :: 3.935 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 110.866 Ave N Shift Values>> N :: 116.28(3.52) 1.Y17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.7 C 0.29 C Shift Assignments>> C :: 173.170 CA :: 60.885 CB :: 39.543 CD1 :: 132.580 CD2 :: 132.580 CE1 :: 117.095 CE2 :: 117.095 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.020 HA :: 3.953 HB2 :: 2.636 HB3 :: 2.031 HD1 :: 6.542 HD2 :: 6.542 HE1 :: 6.452 HE2 :: 6.452 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 128.129 Ave N Shift Values>> N :: 120.52(4.2) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 A 0.36 C 0.16 K 0.03 C Shift Assignments>> C :: 175.065 CA :: 50.569 CB :: 22.969 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 6.899 HA :: 4.896 HB1 :: 1.136 HB2 :: 1.136 HB3 :: 1.136 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.893 Ave N Shift Values>> N :: 123.23(3.54) 1.S19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.435 CA :: 56.482 CB :: 65.315 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.641 HA :: 4.505 HB2 :: 3.987 HB3 :: 3.417 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 111.532 Ave N Shift Values>> N :: 116.28(3.52) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.94 C 0.03 L 0.01 C Shift Assignments>> CA :: 53.212 CB :: 19.532 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.597 HB1 :: 1.579 HB2 :: 1.579 HB3 :: 1.579 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.I21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 C 0.4 C Shift Assignments>> C :: 176.600 CA :: 59.484 CB :: 39.639 CG1 :: 26.990 CG2 :: 18.115 CD1 :: 12.516 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.510 HA :: 4.464 HB :: 1.917 HG12 :: 1.469 HG13 :: 1.200 HG21 :: 0.977 HG22 :: 0.977 HG23 :: 0.977 HD11 :: 0.889 HD12 :: 0.889 HD13 :: 0.889 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 118.142 Ave N Shift Values>> N :: 121.46(4.28) 1.K22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.48 K 0.4 R 0.1 C Shift Assignments>> C :: 178.541 CA :: 60.396 CB :: 31.384 CG :: 24.749 CD :: 28.951 CE :: 42.050 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> HA :: 3.022 HB2 :: 1.447 HB3 :: 0.832(S) HG2 :: 1.116 HG3 :: 0.878 HD2 :: 1.482 HD3 :: 1.413 HE2 :: 2.891 HE3 :: 2.891 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) 1.A23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 I 0.06 C 0.06 V 0.01 C Shift Assignments>> C :: 179.714 CA :: 55.154 CB :: 18.366 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.675 HA :: 4.074 HB1 :: 1.385 HB2 :: 1.385 HB3 :: 1.385 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.179 Ave N Shift Values>> N :: 123.23(3.54) 1.N24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.27 N 0.22 Y 0.15 K 0.02 I 0.02 C Shift Assignments>> C :: 178.878 CA :: 55.201 CB :: 36.909 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.076 HA :: 4.520 HB2 :: 3.298 HB3 :: 3.172 HD21 :: 7.339 HD22 :: 7.231 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 114.705 ND2 :: 110.941 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 L 0.37 C Shift Assignments>> C :: 177.627 CA :: 57.935 CB :: 40.216 CG :: 27.404 CD1 :: 23.054 CD2 :: 25.820 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.499 HA :: 4.396 HB2 :: 2.211 HB3 :: 1.547 HG :: 1.786 HD11 :: 1.075 HD12 :: 1.075 HD13 :: 1.075 HD21 :: 1.017 HD22 :: 1.017 HD23 :: 1.017 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.849 Ave N Shift Values>> N :: 121.86(3.9) 1.N26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Y 0.28 E 0.21 N 0.09 I 0.07 L 0.01 K 0.01 C Shift Assignments>> C :: 178.015 CA :: 56.661 CB :: 37.549 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.088 HA :: 4.399 HB2 :: 2.901 HB3 :: 2.807 HD21 :: 7.574 HD22 :: 6.769 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.517 ND2 :: 110.721 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 178.363 CA :: 66.403 CB :: 32.212 CG1 :: 22.550 CG2 :: 21.206 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.469 HA :: 3.611 HB :: 2.080 HG11 :: 1.100 HG12 :: 1.100 HG13 :: 1.100 HG21 :: 0.931 HG22 :: 0.931 HG23 :: 0.931 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.731 Ave N Shift Values>> N :: 121.14(4.54) 1.H28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 H 0.17 C Shift Assignments>> C :: 176.634 CA :: 60.108 CB :: 27.778 CD2 :: 126.429 CE1 :: 138.405 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.793 HA :: 3.827 HB2 :: 3.233 HB3 :: 2.470 HD2 :: 6.850 HE1 :: 7.553 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 121.308 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.41 R 0.08 G 0.01 C Shift Assignments>> C :: 179.344 CA :: 58.188 CB :: 42.268 CG :: 27.385 CD1 :: 25.483 CD2 :: 24.709 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.566 HA :: 3.841 HB2 :: 1.922 HB3 :: 1.643 HG :: 2.065 HD11 :: 1.071 HD12 :: 1.071 HD13 :: 1.071 HD21 :: 1.231 HD22 :: 1.231 HD23 :: 1.231 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.829 Ave N Shift Values>> N :: 121.86(3.9) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 R 0.43 G 0.1 K 0.02 C Shift Assignments>> C :: 178.468 CA :: 58.298 CB :: 29.857 CG :: 27.632 CD :: 43.662 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.232 HA :: 4.123 HB2 :: 1.926 HB3 :: 1.794 HG2 :: 1.859 HG3 :: 1.663 HD2 :: 3.194 HD3 :: 3.194 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 117.021 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 K 0.43 R 0.12 C Shift Assignments>> C :: 178.071 CA :: 57.896 CB :: 31.466 CG :: 24.666 CD :: 29.115 CE :: 41.911 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.896 HA :: 3.971 HB2 :: 1.361 HB3 :: 1.361 HG2 :: 1.155 HG3 :: 1.155 HD2 :: 1.388 HD3 :: 1.388 HE2 :: 2.845 HE3 :: 2.845 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.025 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 H 0.28 C Shift Assignments>> C :: 175.800 CA :: 55.720 CB :: 28.713 CD2 :: 127.339 CE1 :: 139.658 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.281 HA :: 4.734 HB2 :: 3.268 HB3 :: 3.121 HD2 :: 6.623 HE1 :: 7.938 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 115.240 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.T33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 175.459 CA :: 62.645 CB :: 69.778 CG2 :: 21.536 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.799 HA :: 4.341 HB :: 4.316 HG21 :: 1.239 HG22 :: 1.239 HG23 :: 1.239 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.379 Ave N Shift Values>> N :: 115.42(4.75) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 174.092 CA :: 45.413 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.298 HA2 :: 3.997 HA3 :: 3.949 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.964 Ave N Shift Values>> N :: 109.67(3.87) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 C 0.4 Q 0.05 K 0.04 I 0.02 C Shift Assignments>> C :: 175.562 CA :: 56.662 CB :: 30.532 CG :: 36.365 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.070 HA :: 4.258 HB2 :: 2.053 HB3 :: 1.918 HG2 :: 2.279 HG3 :: 2.233 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.906 Ave N Shift Values>> N :: 120.67(3.48) 1.K36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.44 R 0.08 G 0.01 C Shift Assignments>> C :: 181.337 CA :: 57.686 CB :: 33.723 CG :: 24.694 CD :: 29.190 CE :: 42.317 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.988 HA :: 4.139 HB2 :: 1.813 HB3 :: 1.707 HG2 :: 1.387 HG3 :: 1.387 HD2 :: 1.650 HD3 :: 1.650 HE2 :: 2.980 HE3 :: 2.980 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 127.191 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 34 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 30 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 6 Shift Relative Order (SRO) Results: #Consistent: 36 #Suspicious: 0 C Shift Results: #Consistent: 132 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 205 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 27 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.Q14 HB3 = 0.913(S), Expected = 2.02, Std = 0.2800, ChiSquare = 7.6993e-05 1.K22 HB3 = 0.832(S), Expected = 1.74, Std = 0.2700, ChiSquare = 7.7111e-04